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6-Heptenoic acid,7-[4-(3,5-dimethylphenyl)-2-(1-methylethyl)-3-quinolinyl]-3,5-dihydroxy-,sodium salt (1:1) structure
6-Heptenoic acid,7-[4-(3,5-dimethylphenyl)-2-(1-methylethyl)-3-quinolinyl]-3,5-dihydroxy-,sodium salt (1:1) structure

6-Heptenoic acid,7-[4-(3,5-dimethylphenyl)-2-(1-methylethyl)-3-quinolinyl]-3,5-dihydroxy-,sodium salt (1:1)

Iupac Name:calcium;dichloride
CAS No.: 10043-52-4
Molecular Weight:110.984
Modify Date.: 2022-03-10 11:30
1. Names and Identifiers
1.1 Name
6-Heptenoic acid,7-[4-(3,5-dimethylphenyl)-2-(1-methylethyl)-3-quinolinyl]-3,5-dihydroxy-,sodium salt (1:1)
1.2 Synonyms

6-Heptenoicacid, 7-[4-(3,5-dimethylphenyl)-2-(1-methylethyl)-3-quinolinyl]-3,5-dihydroxy-,monosodium salt (9CI)

1.3 CAS No.
10043-52-4
1.4 CID
5284359
1.5 Molecular Formula
C16H18BrNO2 (isomer)
1.6 Inchi
InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2
1.7 InChkey
UXVMQQNJUSDDNG-UHFFFAOYSA-L
1.8 Canonical Smiles
[Cl-].[Cl-].[Ca+2]
1.9 Isomers Smiles
[Cl-].[Cl-].[Ca+2]
2. Properties
3.1 Density
1.92
3.1 Melting point
782℃
3.1 Boiling point
429.9±45.0 °C at 760 mmHg (Predicted)
3.1 Refractive index
n20/D 1.358
3.1 Vapour pressure
0.01 mm Hg ( 20 °C)
3.1 Precise Quality
109.90000
3.1 PSA
0.00000
3.1 logP
1.37900
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
R36
4.1 Safety Statements
S22;S24
4.1 Hazard Declaration
H319
4.1 RIDADR
UN 1789 8/PG 3
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
EV9810000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 110.984g/mol
  • Molecular Formula: C16H18BrNO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 109.9002962
  • Monoisotopic Mass: 109.9002962
  • Complexity: 0
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 3
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 3
  • CACTVS Substructure Key Fingerprint: AAADcQAAAAAGAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation